thank u so much for the sugguestion. but i am still stuck at a point.
i am trying to do the tutorial The Nudged Elastic Band Approach to
Finding the Lowest Energy
Pathway Between two States. and when it comes to run the addles part,
i dont get any results.the error that i get is
[root.Bic11 exe]# addles <addles.in>addles.out
At line 188 of file _readprm.f (Unit 4 "fort.4")
Traceback: not available, compile with -ftrace=frame or -ftrace=full
Fortran runtime error: End of file
although addles.out is created but it is an empty file and the othrt
two output files which shoulb be created along with addles.out are not
created. (neb.prmtop, neb.inpcrd)
please guide me as where i am going wrong. coz it is kind of urgrnt.
amber9/test/LES is running.
with regards
deepti
is it a compiler error or something else?
On 3/7/07, David A. Case <case.scripps.edu> wrote:
> On Wed, Mar 07, 2007, deepti nayar wrote:
> >
> > i had installed amber9 on red hat linux properly and i did not build
> > any parallel version. i am trying to run addles now and it gives
> > segmentation fault. i have even tried the test run and it is also not
> > working and i get the following error.
> >
> > Segmentation fault
> > diffing out_addles.cs with out_addles
> > possible FAILURE: check out_addles.dif
>
> What options did you give to configure? Can you provide the version of your
> Fortran compiler? What architecture is your machine (e.g. x86_64, ia32?)
>
> When you say "tried the test run", I'm guessing you went to the
> amber9/test/addles directory(?) Those tests are outdated now. You might
> try
> the tests in amber9/test/LES.
>
> ...regards...dac
>
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Received on Sun Mar 11 2007 - 06:07:14 PDT
